ChemSpider 2D Image | MFCD00077667 | C29H36BrN3O6

MFCD00077667

  • Molecular FormulaC29H36BrN3O6
  • Average mass602.517 Da
  • Monoisotopic mass601.178711 Da
  • ChemSpider ID17339379

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4-Benzoxazolecarboxylic acid, 6-bromo-5-(methylamino)-2-[[(2R,3R,6S,8S,9R,11R)-3,9,11-trimethyl-8-[(1S)-1-methyl-2-oxo-2-(1H-pyrrol-2-yl)ethyl]-1,7-dioxaspiro[5.5]undec-2-yl]methyl]- [ACD/Index Name]
4-bromo A23187
4-Bromo-A23187
4-Bromo-calcimycin
6-Brom-5-(methylamino)-2-({(2R,3R,6S,8S,9R,11R)-3,9,11-trimethyl-8-[(2S)-1-oxo-1-(1H-pyrrol-2-yl)-2-propanyl]-1,7-dioxaspiro[5.5]undec-2-yl}methyl)-1,3-benzoxazol-4-carbonsäure [German] [ACD/IUPAC Name]
6-Bromo-5-(methylamino)-2-({(2R,3R,6S,8S,9R,11R)-3,9,11-trimethyl-8-[(2S)-1-oxo-1-(1H-pyrrol-2-yl)-2-propanyl]-1,7-dioxaspiro[5.5]undec-2-yl}methyl)-1,3-benzoxazole-4-carboxylic acid [ACD/IUPAC Name]
6-Bromo-5-(methylamino)-2-({(2R,3R,6S,8S,9R,11R)-3,9,11-trimethyl-8-[(2S)-1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undec-2-yl}methyl)-1,3-benzoxazole-4-carboxylic acid
76455-48-6 [RN]
A23187, 4-Bromo
Acide 6-bromo-5-(méthylamino)-2-({(2R,3R,6S,8S,9R,11R)-3,9,11-triméthyl-8-[(2S)-1-oxo-1-(1H-pyrrol-2-yl)-2-propanyl]-1,7-dioxaspiro[5.5]undéc-2-yl}méthyl)-1,3-benzoxazole-4-carboxylique [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

16569_FLUKA [DBID]
B7272_SIGMA [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 735.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.6±3.0 kJ/mol
Flash Point: 398.5±32.9 °C
Index of Refraction: 1.628
Molar Refractivity: 149.0±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 6.39
ACD/LogD (pH 5.5): 3.56
ACD/BCF (pH 5.5): 74.37
ACD/KOC (pH 5.5): 145.73
ACD/LogD (pH 7.4): 3.11
ACD/BCF (pH 7.4): 26.12
ACD/KOC (pH 7.4): 51.18
Polar Surface Area: 127 Å2
Polarizability: 59.1±0.5 10-24cm3
Surface Tension: 63.6±5.0 dyne/cm
Molar Volume: 419.5±5.0 cm3

Click to predict properties on the Chemicalize site


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